4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

C26H23N5O4S2 — CID 100618735

IUPAC4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H23N5O4S2/c1-37(34,35)29-18-9-13-20(14-10-18)31-24(23(28-26(31)36)21-5-2-3-15-27-21)22-6-4-16-30(22)19-11-7-17(8-12-19)25(32)33/h2-16,23-24,29H,1H3,(H,28,36)(H,32,33)/t23-,24-/m0/s1
InChIKeyHUCBNBZQQHLXTR-ZEQRLZLVSA-N
MW533.64 g/mol
LogP4.12
Rot. Bonds7

About 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid

4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (PubChem CID 100618735) has the molecular formula C26H23N5O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
PubChem CID100618735
Molecular FormulaC26H23N5O4S2
Molecular Weight533.64 g/mol
Exact Mass533.12
IUPAC Name4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H23N5O4S2/c1-37(34,35)29-18-9-13-20(14-10-18)31-24(23(28-26(31)36)21-5-2-3-15-27-21)22-6-4-16-30(22)19-11-7-17(8-12-19)25(32)33/h2-16,23-24,29H,1H3,(H,28,36)(H,32,33)/t23-,24-/m0/s1
InChIKeyHUCBNBZQQHLXTR-ZEQRLZLVSA-N
XLogP4.12
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100611644
N-[4-[(4S,5R)-5-[1-(4-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617572
N-[4-[(4S,5S)-5-[1-(4-ethoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100618602
N-[4-[(4S,5R)-5-(1-naphthalen-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100619203
N-[4-[(4R,5R)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100612484
N-[4-[(4S,5S)-5-[1-(3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100612432
N-[4-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
CID 133156885
N-[4-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617982
N-[4-[(4R,5R)-5-[1-(3-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100618418
3-[2-[(4R,5S)-3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100642222
N-[4-[(4S,5R)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]methanesulfonamide
CID 100617292
3-[2-[3-[4-(methanesulfonamido)-3-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 133207882

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid (CID 100618735) is 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
The InChIKey is HUCBNBZQQHLXTR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H23N5O4S2/c1-37(34,35)29-18-9-13-20(14-10-18)31-24(23(28-26(31)36)21-5-2-3-15-27-21)22-6-4-16-30(22)19-11-7-17(8-12-19)25(32)33/h2-16,23-24,29H,1H3,(H,28,36)(H,32,33)/t23-,24-/m0/s1.
What are the key properties of 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid?
4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid has a molecular weight of 533.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R,5R)-3-[4-(methanesulfonamido)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 100618735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).